logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMBRIDGE-ZINC03003276

 MMsINC code: MMs00751192
Type: Ionized
Formula: C16H28NO3+
SMILES:   O(CCOCC[NH2+]CCCC)c1cc(OCC)ccc1
InChI:   InChI=1/C16H27NO3/c1-3-5-9-17-10-11-18-12-13-20-16-8-6-7-15(14-16)19-4-2/h6-8,14,17H,3-5,9-13H2,1-2H3/p+1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=42.8319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.404 g/mol  logS: -2.74224  SlogP: 1.8442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123015  Sterimol/B1: 2.54198  Sterimol/B2: 2.88491  Sterimol/B3: 5.51377
  Sterimol/B4: 10.0953  Sterimol/L: 14.1877 
 
 Surface and Volume Properties
  Accessible surface: 638.712  Positive charged surface: 510.712  Negative charged surface: 128  Volume: 310
  Hydrophobic surface: 553.832  Hydrophilic surface: 84.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00751191
CHEMBRIDGE-ZINC03003276